logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


IBS-ZINC06760549

 MMsINC code: MMs01971125
Type: Neutral
Formula: C21H21N3O6
SMILES:   O(C)c1cc(ccc1OC)C(NC(=O)CN1C=Nc2c(cccc2)C1=O)CC(O)=O
InChI:   InChI=1/C21H21N3O6/c1-29-17-8-7-13(9-18(17)30-2)16(10-20(26)27)23-19(25)11-24-12-22-15-6-4-3-5-14(15)21(24)28/h3-9,12,16H,10-11H2,1-2H3,(H,23,25)(H,26,27)/t16-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=80.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.414 g/mol  logS: -3.90073  SlogP: 2.2471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959058  Sterimol/B1: 2.30469  Sterimol/B2: 4.3432  Sterimol/B3: 4.687
  Sterimol/B4: 7.97233  Sterimol/L: 19.7576 
 
 Surface and Volume Properties
  Accessible surface: 679.407  Positive charged surface: 468.837  Negative charged surface: 210.57  Volume: 372.625
  Hydrophobic surface: 483.377  Hydrophilic surface: 196.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01971126
IBS-ZINC06760549